N-[(2-methoxyphenyl)methyl]-2,6-dioxo-N-(pyridin-3-ylmethyl)-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase ID: 714436
• Molecular Formular: C19H18N4O4
• Molecular Mass: 366.37062
• Monoisotopic Mass: 366.13280508
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N(Cc1c(OC)cccc1)Cc1cnccc1
• Canonical SMILES: COc1ccccc1CN(C(=O)c1cc(=O)[nH]c(=O)[nH]1)Cc1cccnc1
• InChI: InChI=1S/C19H18N4O4/c1-27-16-7-3-2-6-14(16)12-23(11-13-5-4-8-20-10-13)18(25)15-9-17(24)22-19(26)21-15/h2-10H,11-12H2,1H3,(H2,21,22,24,26)
• InChIKey: DSIIPRVCZHTGCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-methoxyphenyl)methyl]-2,6-dioxo-N-(pyridin-3-ylmethyl)-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC Traditional name: N-[(2-methoxyphenyl)methyl]-2,6-dioxo-N-(pyridin-3-ylmethyl)-1,3-dihydropyrimidine-4-carboxamide
• Synonyms: N-(2-methoxybenzyl)-2,6-dioxo-N-(pyridin-3-ylmethyl)-1,2,3,6-tetrahydropyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.812544
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.41388753
• LogD (pH = 7.4): 0.46904728
• Log P: 0.48634756
• Molar Refractivity: 98.4217 cm^3
• Polarizability: 37.123024 Å^3
• Polar Surface Area: 100.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.53
• LOG S: -1.03
• Polar Surface Area: 108.15 Å^2
• Rotatable Bonds: 6